ACCESSION: MSBNK-Antwerp_Univ-AN122848
RECORD_TITLE: ((propane-2,2-diylbis(4,1-phenylene))bis(oxy))bis(3,6,9,12,15-pentaoxaheptadecane-17,1-diyl) bis(2-methylacrylate); LC-ESI-QTOF; MS2; CE: 40eV; R=7000; [M+NH4]+
DATE: 2021.08.17
AUTHORS: Belova L, Covaci A, University of Antwerp, Belgium; Caballero-Casero N, University of Cordoba, Spain.
LICENSE: CC BY
COPYRIGHT: Copyright (c) 2021 by Toxicological Center, University of Antwerp, Wilrijk, Belgium
COMMENT: CONFIDENCE Reference Standard (Level 1)
COMMENT: INTERNAL_ID 1228
COMMENT: HBM4EU - science and policy for a healthy future (https://www.hbm4eu.eu)
CH$NAME: ((propane-2,2-diylbis(4,1-phenylene))bis(oxy))bis(3,6,9,12,15-pentaoxaheptadecane-17,1-diyl) bis(2-methylacrylate)
CH$NAME: Bismethacrylic acid [dimethylmethylenebis[1,4-phenyleneoxy(3,6,9,12,15-pentaoxaheptadecane-1,17-diyl)]] ester
CH$NAME: 2-[2-[2-[2-[2-[2-[4-[2-[4-[2-[2-[2-[2-[2-[2-(2-methylprop-2-enoyloxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]phenyl]propan-2-yl]phenoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl 2-methylprop-2-enoate
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C47H72O16
CH$EXACT_MASS: 892.4820
CH$SMILES: CC(C1=CC=C(OCCOCCOCCOCCOCCOCCOC(C(C)=C)=O)C=C1)(C)C2=CC=C(OCCOCCOCCOCCOCCOCCOC(C(C)=C)=O)C=C2
CH$IUPAC: InChI=1S/C47H72O16/c1-39(2)45(48)62-37-33-58-29-25-54-21-17-50-15-19-52-23-27-56-31-35-60-43-11-7-41(8-12-43)47(5,6)42-9-13-44(14-10-42)61-36-32-57-28-24-53-20-16-51-18-22-55-26-30-59-34-38-63-46(49)40(3)4/h7-14H,1,3,15-38H2,2,4-6H3
CH$LINK: PUBCHEM
CID:102211601
CH$LINK: INCHIKEY
GRZRVXZIMPYCAW-UHFFFAOYSA-N
AC$INSTRUMENT: Agilent 6560 QTOF
AC$INSTRUMENT_TYPE: LC-ESI-QTOF
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 40 eV
AC$MASS_SPECTROMETRY: RESOLUTION 7000
AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 55-1493
AC$CHROMATOGRAPHY: COLUMN_NAME ZORBAX Extend-C18 3.5um, 2.1x50mm, Agilent Technologies
AC$CHROMATOGRAPHY: FLOW_GRADIENT 80/20 at 0 min, 10/90 at 1.5 min, 5/95 at 5 min, 5/95 at 7.5 min, 80/20 at 7.6 min, 80/20 at 10 min
AC$CHROMATOGRAPHY: FLOW_RATE 350 uL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 4.082 min
MS$FOCUSED_ION: BASE_PEAK 453.3483
MS$FOCUSED_ION: PRECURSOR_M/Z 910.5159
MS$FOCUSED_ION: PRECURSOR_TYPE [M+NH4]+
MS$FOCUSED_ION: PRECURSOR_INTENSITY 146995.17
MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1
MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included
MS$DATA_PROCESSING: WHOLE RMassBank 3.1.1
PK$SPLASH: splash10-03di-0900000000-43996eaaa9d4b9e438f4
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
69.0334 C4H5O+ 1 69.0335 -0.77
71.0873 C5H11+ 1 71.0855 24.96
87.044 C4H7O2+ 1 87.0441 -0.76
89.0599 C4H9O2+ 1 89.0597 2.05
95.0501 C6H7O+ 1 95.0491 10.03
105.07 C8H9+ 1 105.0699 1.09
113.0606 C6H9O2+ 1 113.0597 8.05
129.0713 C10H9+ 1 129.0699 11.27
133.065 C9H9O+ 1 133.0648 1.38
133.0861 C6H13O3+ 2 133.0859 1.18
133.098 C10H13+ 1 133.1012 -24.06
135.0792 C9H11O+ 1 135.0804 -8.99
147.081 C10H11O+ 1 147.0804 3.72
157.0849 C8H13O3+ 2 157.0859 -6.19
159.0809 C11H11O+ 1 159.0804 3.05
161.095 C11H13O+ 1 161.0961 -6.96
162.0983 C3H16NO6+ 2 162.0972 6.47
163.11 C11H15O+ 1 163.1117 -10.57
179.1054 C11H15O2+ 1 179.1067 -6.86
187.1092 C13H15O+ 2 187.1117 -13.34
203.1043 C13H15O2+ 2 203.1067 -11.76
205.1219 C13H17O2+ 1 205.1223 -1.74
206.1228 C5H20NO7+ 2 206.1234 -2.91
223.1291 C13H19O3+ 2 223.1329 -17.03
231.136 H25NO12+ 3 231.1371 -4.92
249.147 H27NO13+ 4 249.1477 -2.94
275.157 C9H25NO8+ 4 275.1575 -1.63
281.1526 C4H27NO12+ 5 281.1528 -0.76
291.1557 C2H29NO14+ 5 291.1583 -8.68
311.1811 C24H23+ 6 311.1794 5.43
327.1578 C5H29NO14+ 6 327.1583 -1.28
335.1849 C19H27O5+ 6 335.1853 -1.06
379.2047 C13H33NO11+ 7 379.2048 -0.39
PK$NUM_PEAK: 33
PK$PEAK: m/z int. rel.int.
69.0334 5626.9 55
71.0873 241.2 2
87.044 631.4 6
89.0599 1204 11
95.0501 209.5 2
105.07 331.1 3
113.0606 100434.4 999
129.0713 246.9 2
133.065 676.7 6
133.0861 789.6 7
133.098 705.4 7
135.0792 1455 14
147.081 469.3 4
157.0849 895.2 8
159.0809 266.1 2
161.095 5395 53
162.0983 505.6 5
163.11 288 2
179.1054 753.2 7
187.1092 981.5 9
203.1043 311.3 3
205.1219 5820.8 57
206.1228 465.2 4
223.1291 465.1 4
231.136 346.5 3
249.147 358.8 3
275.157 221.5 2
281.1526 374 3
291.1557 918.9 9
311.1811 447.2 4
327.1578 235.3 2
335.1849 903.6 8
379.2047 268.6 2
//
